BioLiP

PDB

BioLiP

PDB CCD ID:

K8B

Number of entries in BioLiP:

Chemical formula:

C19 H29 N

InChI:

InChI=1S/C19H29N/c1-4-13-20-14-11-18(12-15-20)6-5-17-7-9-19(10-8-17)16(2)3/h4,7-10,13,16,18H,5-6,11-12,14-15H2,1-3H3/b13-4+

InChIKey:

ZAGXDKMVGYZZKY-YIXHJXPBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C/C=C/N1CCC(CC1)CCc2ccc(cc2)C(C)C
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC=CN1CCC(CC1)CCc2ccc(cc2)C(C)C
CACTVS 3.385	C\C=C\N1CCC(CC1)CCc2ccc(cc2)C(C)C

Name:

4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).